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COCONUT Compound

Quercetin 3-rutinoside-7-glucoside

CNP0174369.2 · C33H40O21 · View on COCONUT ↗

2D Structure

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Identifiers

NameQuercetin 3-rutinoside-7-glucoside
IUPAC Name2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-3-[(2~{S},3~{R},4~{S},5~{S},6~{R})-3,4,5-trihydroxy-6-[[(2~{R},3~{R},4~{R},5~{R},6~{S})-3,4,5-trihydroxy-6-methyl-tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-chromen-4-one
COCONUT IDCNP0174369.2
CAS30311-61-6
InChIKeySPUFXPFDJYNCFD-YQJBXTIASA-N
InChIInChI=1S/C33H40O21/c1-9-19(38)23(42)26(45)31(49-9)48-8-17-21(40)25(44)28(47)33(53-17)54-30-22(41)18-14(37)5-11(50-32-27(46)24(43)20(39)16(7-34)52-32)6-15(18)51-29(30)10-2-3-12(35)13(36)4-10/h2-6,9,16-17,19-21,23-28,31-40,42-47H,7-8H2,1H3/t9-,16+,17+,19-,20+,21+,23+,24-,25-,26+,27+,28+,31+,32+,33-/m0/s1
SMILESC[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(C4=CC=C(O)C(O)=C4)OC4=CC(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)=CC(O)=C4C3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O

Properties

Molecular FormulaC33H40O21
Molecular Weight772.66
Exact Mass772.20621
Log P (ALogP)-4.21
TPSA348.58
H-Bond Donors / Acceptors13 / 21
Rotatable Bonds9
Lipinski's Rule of 5 Violations3
QED Drug-likeness0.09
NP-likeness1.73

Classification

NP PathwayShikimates and Phenylpropanoids
NP SuperclassFlavonoids
NP ClassFlavonols
Chemical SuperclassPhenylpropanoids and polyketides
Chemical ClassFlavonoids
Chemical SubclassFlavonoid glycosides

Reported in GR-MAPs Plants

Nicotiana tabacum as “Nicotiana Tabacum” in COCONUT
Withania somnifera as “Withania somnifera” in COCONUT

References (13)

  1. 10.1002/RCM.7014
  2. 10.1007/BF00607553
  3. 10.1016/0031-9422(92)83120-N
  4. 10.1016/0031-9422(94)85017-8
  5. 10.1016/0305-1978(86)90046-3
  6. 10.1016/0305-1978(92)90063-J
  7. 10.1016/J.LFS.2004.07.001
  8. 10.1016/J.PHYTOCHEM.2004.09.009
  9. 10.1016/S0031-9422(00)00143-6
  10. 10.1016/S0031-9422(00)89563-1
  11. 10.1016/S0031-9422(97)00091-5
  12. 10.1016/S0305-1978(01)00147-8
  13. 10.1016/S0305-1978(97)00021-5

Data from COCONUT (COlleCtion of Open Natural prodUcTs), released under CC0. Chandrasekhar V. et al. COCONUT 2.0: a comprehensive overhaul and curation of the collection of open natural products database. Nucleic Acids Research (2024), doi:10.1093/nar/gkae1063. COCONUT release 2026-10.